7-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one

C9H8BrNOS — CID 115095157

IUPAC7-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one
SMILESCC1Nc2ccc(Br)cc2SC1=O
InChIInChI=1S/C9H8BrNOS/c1-5-9(12)13-8-4-6(10)2-3-7(8)11-5/h2-5,11H,1H3
InChIKeyPGPMMGGETHYRCR-UHFFFAOYSA-N
MW258.14 g/mol
LogP2.88
Rot. Bonds

About 7-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one

7-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one (PubChem CID 115095157) has the molecular formula C9H8BrNOS and a molecular weight of 258.14 g/mol. Its IUPAC name is 7-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one.

Molecular Properties

Compound Name7-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one
PubChem CID115095157
Molecular FormulaC9H8BrNOS
Molecular Weight258.14 g/mol
Exact Mass256.95
IUPAC Name7-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one
SMILESCC1Nc2ccc(Br)cc2SC1=O
InChIInChI=1S/C9H8BrNOS/c1-5-9(12)13-8-4-6(10)2-3-7(8)11-5/h2-5,11H,1H3
InChIKeyPGPMMGGETHYRCR-UHFFFAOYSA-N
XLogP2.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

7-(hydroxymethyl)-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one
CID 115096148
8-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one
CID 115094992
(3R)-5-bromo-3-methyl-2,3-dihydroisoindol-1-one
CID 146160555
6-bromo-2-methyl-1-benzothiophen-3-one
CID 83912769
2-(7-bromo-3,4-dihydro-2H-1,4-benzothiazin-3-yl)ethanamine
CID 84641786
7-bromo-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one
CID 115098459
6-bromo-2-methylsulfanyl-1,2-dihydroindol-3-one
CID 162949209
(4S,5R)-5-(2-amino-5-bromophenyl)-4-methylpyrrolidin-2-one
CID 125457630
7-bromo-2,2,4-trimethyl-1,4-benzothiazin-3-one
CID 84615700
7-bromo-4'-methylspiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-one
CID 79296030
8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 70654802
7-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzothiazine
CID 84636914

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one?
The IUPAC name of 7-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one (CID 115095157) is 7-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one.
What is the SMILES notation for 7-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one?
The canonical SMILES for 7-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one is CC1Nc2ccc(Br)cc2SC1=O.
What is the InChIKey of 7-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one?
The InChIKey is PGPMMGGETHYRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNOS/c1-5-9(12)13-8-4-6(10)2-3-7(8)11-5/h2-5,11H,1H3.
What are the key properties of 7-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one?
7-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one has a molecular weight of 258.14 g/mol, XLogP of 2.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one is sourced from PubChem (CID 115095157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).